N-cyclopentyl-N'-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}butanediamide

• ChemBase编号: 861066
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1(nccc1)Cc1c(CNC(=O)CCC(=O)NC2CCCC2)cccc1
• Canonical SMILES: O=C(NCc1ccccc1Cn1cccn1)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C20H26N4O2/c25-19(10-11-20(26)23-18-8-3-4-9-18)21-14-16-6-1-2-7-17(16)15-24-13-5-12-22-24/h1-2,5-7,12-13,18H,3-4,8-11,14-15H2,(H,21,25)(H,23,26)
• InChIKey: IBGMUWYPWLZCKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N'-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}butanediamide
• IUPAC传统名: N-cyclopentyl-N'-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}succinamide
• 别名: N-cyclopentyl-N'-[2-(1H-pyrazol-1-ylmethyl)benzyl]succinamide

理论计算性质

JChem

• Acid pKa: 15.257894
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6663688
• LogD (pH = 7.4): 1.6664906
• Log P: 1.6664921
• 摩尔折射率: 111.5166 cm^3
• 极化性: 38.591747 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 8